scholarly journals Density Functional Extension to Excited-State Mean-Field Theory

2019 ◽  
Vol 16 (1) ◽  
pp. 164-178 ◽  
Author(s):  
Luning Zhao ◽  
Eric Neuscamman
Keyword(s):  
Field Theory ◽  
Excited State ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Functional Extension

Nature of Non-magnetic Strongly-Correlated State in Plutonium

2006 ◽  
Vol 986 ◽  
Author(s):  
Leniod Purovskii ◽  
Alexander Shick ◽  
Ladislav Havela ◽  
Mikhail Katsnelson ◽  
Alexander Lichtenstein
Keyword(s):  
Field Theory ◽  
Density Functional ◽  
Local Density ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Cubic Phase ◽  
Face Centered Cubic ◽  
Strongly Correlated ◽  
Starting Point

AbstractLocal density approximation for the electronic structure calculations has been highly successful for non-correlated systems. The LDA scheme quite often failed for strongly correlated materials containing transition metals and rare-earth elements with complicated charge, spin and orbital ordering. Dynamical mean field theory in combination with the first-principle scheme (LDA+DMFT) can be a starting point to go beyond static density functional approximation and include effects of charge, spin and orbital fluctuations. Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the “simple” face-centered cubic phase of plutonium called δ-Pu. In agreement with experiment, neither static nor dynamical magnetic moments are predicted. In addition, the quasiparticle density of states reproduces not only the peak close to the Fermi level, which explains the large coefficient of electronic specific heat, but also main 5f features observed in photoelectron spectroscopy.

THE MOTT TRANSITION AND F ELECTRON PHYSICS

2003 ◽  
Vol 17 (28) ◽  
pp. 5101-5109 ◽  
Author(s):  
GABRIEL KOTLIAR ◽  
SERGEJ Y. SAVRASOV
Keyword(s):  
Field Theory ◽  
Spectral Density ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Mott Transition ◽  
Functional Approach ◽  
Dynamical Mean Field Theory ◽  
Quantitative Results ◽  
Actinide Series

We revisit the issue of the Mott transition across the actinide series from the perspective of the spectral density functional approach to realistic dynamical mean-field theory. We stress both qualitative insights from the connection with models and quantitative results.

scholarly journals ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

2020 ◽  
Vol 16 (8) ◽  
pp. 4899-4911
Author(s):  
Edward B. Linscott ◽  
Daniel J. Cole ◽  
Nicholas D. M. Hine ◽  
Michael C. Payne ◽  
Cédric Weber
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Linear Scaling ◽  
Functional Theory

scholarly journals The low-energy quadrupole mode of nuclei

2015 ◽  
Vol 24 (09) ◽  
pp. 1541001 ◽  
Author(s):  
S. Frauendorf
Keyword(s):  
Field Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Correction Method ◽  
Shell Correction ◽  
Model Parameters ◽  
Projected Shell Model ◽  
Energy Density Functional ◽  
Counting Rule

The phenomenological classification of collective quadrupole excitations by means of the Bohr–Hamiltonian (BH) is reviewed with focus on signatures for triaxility. The variants of the microscopic BH derived by means of the Adiabatic Time-Dependent Mean Field theory from the Pairing-plus-quadrupole–quadrupole interaction, the Shell Correction Method, the Skyrme Energy Density Functional, the Relativistic Mean Field Theory and the Gogny interaction are discussed and applications to concrete nuclides reviewed. The Generator Coordinate Method for the five-dimensional quadrupole deformation space and first applications to triaxial nuclei are presented. The phenomenological classification in the framework of the Interacting Boson Model is discussed with a critical view on the boson number counting rule. The recent success in calculating the model parameters by mapping the mean field deformation energy surface on the bosonic one is discussed and the applications listed. A critical assessment of the models is given with focus on the limitations due to the adiabatic approximation. The Tidal Wave approach and the Triaxial Projected Shell Model are presented as practical approaches to calculate spectral properties outside the adiabatic region.

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